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The effect of electronic entropy on temperature peculiarities of the frequency characteristics of two interacting anharmonic vibrational modes in $β-$Zr

V. Yu. Trubitsin
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Abstract

A 2D temperature-dependent effective potential is calculated for the interacting longitudinal and transverse $L-$phonons of $β$ zirconium in the frozen-phonon model. The effective potentials obtained for different temperatures are used for the numerical solution of a set of stochastic differential equations with a thermostat of the white-noise type. Analysis of the spectral density of transverse vibrations allows one to determine the temperature at which $β$-Zr becomes unstable with respect to the longitudinal $L-$vibrations. The obtained temperature value practically coincides with the experimental temperature of the $β\to α$ structural transition in zirconium. The role of electronic entropy in the $β-$Zr stability is discussed.

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V. Yu. Trubitsin. 2006-03-10. The effect of electronic entropy on temperature peculiarities of the frequency characteristics of two interacting anharmonic vibrational modes in $β-$Zr. https://doi.org/10.1103/physrevb.73.214302

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